ACCESSION: MSBNK-NaToxAq-NA003672
RECORD_TITLE: (-)-Strychnine; LC-ESI-ITFT; MS2; CE: 100%; R=15000; [M+H]+
DATE: 2020.02.22
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2322
CH$NAME: (-)-Strychnine
CH$NAME: Strychnine
CH$NAME: (4aR,5aS,8aR,13aS,15aS,15bR)-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H22N2O2
CH$EXACT_MASS: 334.1681
CH$SMILES: c1ccc2c(c1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5
CH$IUPAC: InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1
CH$LINK: CAS
57-24-9
CH$LINK: CHEBI
28973
CH$LINK: KEGG
C06522
CH$LINK: PUBCHEM
CID:441071
CH$LINK: INCHIKEY
QMGVPVSNSZLJIA-FVWCLLPLSA-N
CH$LINK: CHEMSPIDER
389877
CH$LINK: COMPTOX
DTXSID6023600
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.141 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 143.0015
MS$FOCUSED_ION: PRECURSOR_M/Z 335.1754
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.14.1
PK$SPLASH: splash10-0a59-1920000000-08ac2ae6323fcd378e2a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 -0.24
68.0494 C4H6N+ 1 68.0495 -1.76
77.0386 C6H5+ 1 77.0386 0.71
79.0542 C6H7+ 1 79.0542 -0.64
80.0493 C5H6N+ 1 80.0495 -2.54
81.0699 C6H9+ 1 81.0699 -0.24
91.0541 C7H7+ 1 91.0542 -1.04
93.0573 C6H7N+ 1 93.0573 -0.37
93.0698 C7H9+ 1 93.0699 -1.06
94.0651 C6H8N+ 1 94.0651 -0.3
95.0495 C6H7O+ 1 95.0491 4.18
96.0807 C6H10N+ 1 96.0808 -0.53
105.0444 C6H5N2+ 1 105.0447 -3.02
105.0697 C8H9+ 1 105.0699 -1.76
106.0651 C7H8N+ 1 106.0651 -0.49
108.0807 C7H10N+ 1 108.0808 -0.61
115.054 C9H7+ 1 115.0542 -1.94
117.0695 C9H9+ 1 117.0699 -2.94
118.0649 C8H8N+ 1 118.0651 -2.1
121.065 C8H9O+ 1 121.0648 1.49
122.0601 C7H8NO+ 1 122.06 0.52
128.0619 C10H8+ 1 128.0621 -0.89
129.0698 C10H9+ 1 129.0699 -0.52
130.065 C9H8N+ 1 130.0651 -0.72
132.0444 C8H6NO+ 1 132.0444 0.4
143.0731 C10H9N+ 1 143.073 1.12
144.0807 C10H10N+ 1 144.0808 -0.27
154.0652 C11H8N+ 1 154.0651 0.45
155.0606 C10H7N2+ 1 155.0604 1.35
155.073 C11H9N+ 1 155.073 0.54
156.0807 C11H10N+ 1 156.0808 -0.25
166.0652 C12H8N+ 1 166.0651 0.16
167.0728 C12H9N+ 1 167.073 -0.85
168.0807 C12H10N+ 1 168.0808 -0.4
170.0607 C11H8NO+ 1 170.06 3.6
170.0966 C12H12N+ 1 170.0964 1.13
171.0918 C11H11N2+ 1 171.0917 0.96
180.0808 C13H10N+ 1 180.0808 0.26
181.0889 C13H11N+ 1 181.0886 1.52
182.0965 C13H12N+ 1 182.0964 0.25
183.0679 C12H9NO+ 1 183.0679 0.46
184.0756 C12H10NO+ 1 184.0757 -0.37
191.0727 C14H9N+ 1 191.073 -1.48
192.0805 C14H10N+ 1 192.0808 -1.24
193.0885 C14H11N+ 1 193.0886 -0.29
194.0597 C13H8NO+ 1 194.06 -1.74
194.0964 C14H12N+ 1 194.0964 -0.06
196.0755 C13H10NO+ 1 196.0757 -0.72
198.0911 C13H12NO+ 1 198.0913 -1.34
204.0803 C15H10N+ 1 204.0808 -2.44
205.0883 C15H11N+ 1 205.0886 -1.7
206.0963 C15H12N+ 1 206.0964 -0.58
207.1048 C15H13N+ 1 207.1043 2.8
208.1127 C15H14N+ 1 208.1121 2.78
210.091 C14H12NO+ 1 210.0913 -1.58
217.0886 C16H11N+ 1 217.0886 0.2
218.0961 C16H12N+ 1 218.0964 -1.55
219.1038 C16H13N+ 1 219.1043 -1.97
220.0757 C15H10NO+ 1 220.0757 0.08
220.1116 C16H14N+ 1 220.1121 -2.24
222.0913 C15H12NO+ 1 222.0913 -0.27
230.0957 C17H12N+ 1 230.0964 -2.99
231.1044 C17H13N+ 1 231.1043 0.58
232.1122 C17H14N+ 1 232.1121 0.38
234.0913 C16H12NO+ 1 234.0913 -0.05
234.128 C17H16N+ 1 234.1277 0.96
244.1117 C18H14N+ 1 244.1121 -1.34
246.091 C17H12NO+ 1 246.0913 -1.42
246.127 C18H16N+ 1 246.1277 -2.82
248.1073 C17H14NO+ 1 248.107 1.42
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
67.0542 1595 22
68.0494 898.7 12
77.0386 1332.4 18
79.0542 4996.1 69
80.0493 2001.1 27
81.0699 3847.6 53
91.0541 5928.5 82
93.0573 3288.4 45
93.0698 2229.3 31
94.0651 3715.9 51
95.0495 1368.7 19
96.0807 2447.7 34
105.0444 2092.6 29
105.0697 1797.8 25
106.0651 5860 81
108.0807 2591.1 36
115.054 2108.1 29
117.0695 2324 32
118.0649 1790.4 24
121.065 1781.6 24
122.0601 1782.6 24
128.0619 4202.9 58
129.0698 32966.7 458
130.065 9189.9 127
132.0444 1435.7 19
143.0731 3350.5 46
144.0807 16734.9 232
154.0652 5009.7 69
155.0606 1699.6 23
155.073 3446.6 47
156.0807 71792.7 999
166.0652 4896.3 68
167.0728 8759.6 121
168.0807 11896.1 165
170.0607 1649.8 22
170.0966 4397.5 61
171.0918 3314 46
180.0808 7350.7 102
181.0889 3377.4 46
182.0965 3601.5 50
183.0679 3101.7 43
184.0756 34010.6 473
191.0727 1816.5 25
192.0805 3635.2 50
193.0885 3219.4 44
194.0597 1741.2 24
194.0964 12196.3 169
196.0755 2892.8 40
198.0911 3551.3 49
204.0803 5326.5 74
205.0883 3823.8 53
206.0963 5651.1 78
207.1048 2224.7 30
208.1127 1834.3 25
210.091 1361.8 18
217.0886 7495.5 104
218.0961 7323.8 101
219.1038 2123.2 29
220.0757 7371.7 102
220.1116 5059.4 70
222.0913 4412.5 61
230.0957 2471.9 34
231.1044 2614.8 36
232.1122 3319.6 46
234.0913 4284 59
234.128 1977.7 27
244.1117 2041.9 28
246.091 2693.5 37
246.127 1436.1 19
248.1073 1302.5 18
//
